1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(2,4-dichlorophenoxy)ethan-1-one

• ChemBase ID: 752695
• Molecular Formular: C16H20Cl2N2O2
• Molecular Mass: 343.2482
• Monoisotopic Mass: 342.09018325
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C16H20Cl2N2O2/c17-12-4-5-15(14(18)9-12)22-11-16(21)20-8-2-7-19-6-1-3-13(19)10-20/h4-5,9,13H,1-3,6-8,10-11H2/t13-/m0/s1
• InChIKey: INXWKNIZJLEQFG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(2,4-dichlorophenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(2,4-dichlorophenoxy)ethanone
• Synonyms: (9aS)-2-[(2,4-dichlorophenoxy)acetyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.569391
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.90323377
• LogD (pH = 7.4): 0.2623187
• Log P: 2.5147007
• Molar Refractivity: 87.9577 cm^3
• Polarizability: 34.491817 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -4.45
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3